3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one

C23H20O2 — CID 165369400

IUPAC3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one
SMILESCC(C)(C)c1ccc(-c2cc3cc4cccccc-4c3c(=O)o2)cc1
InChIInChI=1S/C23H20O2/c1-23(2,3)18-11-9-15(10-12-18)20-14-17-13-16-7-5-4-6-8-19(16)21(17)22(24)25-20/h4-14H,1-3H3
InChIKeyJFYGIXXXSSWULZ-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.86
Rot. Bonds1

About 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one

3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one (PubChem CID 165369400) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one
PubChem CID165369400
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one
SMILESCC(C)(C)c1ccc(-c2cc3cc4cccccc-4c3c(=O)o2)cc1
InChIInChI=1S/C23H20O2/c1-23(2,3)18-11-9-15(10-12-18)20-14-17-13-16-7-5-4-6-8-19(16)21(17)22(24)25-20/h4-14H,1-3H3
InChIKeyJFYGIXXXSSWULZ-UHFFFAOYSA-N
XLogP5.86
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenylazuleno[1,2-c]pyran-1-one
CID 165369387
6-methyl-3-phenyl-7H-pyrano[3,4-c]pyridine-1,8-dione
CID 24773442
ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate
CID 138984794
2,6-bis(4-tert-butylphenyl)furo[2,3-f][1]benzofuran
CID 102326421
4,8-bis(4-tert-butylphenyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 101211605
3-phenylbenzo[g]isochromen-1-one
CID 10849789
2-(4-tert-butylphenyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 71770486
methyl 1-oxo-3-phenylisochromene-8-carboxylate
CID 13466316
2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
2,5-diphenylchromen-4-one
CID 71424268
4,11-diphenyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10-tetraene-7,13-dione
CID 12027710
4-(4-tert-butylphenyl)-3-phenyl-1H-pyridazin-6-one
CID 22135515

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one (CID 165369400) is 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one is CC(C)(C)c1ccc(-c2cc3cc4cccccc-4c3c(=O)o2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one?
The InChIKey is JFYGIXXXSSWULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2/c1-23(2,3)18-11-9-15(10-12-18)20-14-17-13-16-7-5-4-6-8-19(16)21(17)22(24)25-20/h4-14H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one?
3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one has a molecular weight of 328.41 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one is sourced from PubChem (CID 165369400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).